[5-[1-(5-cyanato-4-methoxy-2-methylphenyl)ethyl]-2-methoxy-4-methylphenyl] cyanate

C20H20N2O4 — CID 138514493

IUPAC[5-[1-(5-cyanato-4-methoxy-2-methylphenyl)ethyl]-2-methoxy-4-methylphenyl] cyanate
SMILESCOc1cc(C)c(C(C)c2cc(OC#N)c(OC)cc2C)cc1OC#N
InChIInChI=1S/C20H20N2O4/c1-12-6-17(23-4)19(25-10-21)8-15(12)14(3)16-9-20(26-11-22)18(24-5)7-13(16)2/h6-9,14H,1-5H3
InChIKeyFLUUFLNTKJGCCI-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.19
Rot. Bonds6

About [5-[1-(5-cyanato-4-methoxy-2-methylphenyl)ethyl]-2-methoxy-4-methylphenyl] cyanate

[5-[1-(5-cyanato-4-methoxy-2-methylphenyl)ethyl]-2-methoxy-4-methylphenyl] cyanate (PubChem CID 138514493) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [5-[1-(5-cyanato-4-methoxy-2-methylphenyl)ethyl]-2-methoxy-4-methylphenyl] cyanate.

Molecular Properties

Compound Name[5-[1-(5-cyanato-4-methoxy-2-methylphenyl)ethyl]-2-methoxy-4-methylphenyl] cyanate
PubChem CID138514493
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name[5-[1-(5-cyanato-4-methoxy-2-methylphenyl)ethyl]-2-methoxy-4-methylphenyl] cyanate
SMILESCOc1cc(C)c(C(C)c2cc(OC#N)c(OC)cc2C)cc1OC#N
InChIInChI=1S/C20H20N2O4/c1-12-6-17(23-4)19(25-10-21)8-15(12)14(3)16-9-20(26-11-22)18(24-5)7-13(16)2/h6-9,14H,1-5H3
InChIKeyFLUUFLNTKJGCCI-UHFFFAOYSA-N
XLogP4.19
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[5-[1-(5-cyanato-4-methoxy-2-methylphenyl)propyl]-2-methoxy-4-methylphenyl] cyanate
CID 138514495
2-[amino-(4,5-dimethoxy-2-methylphenyl)methyl]-3-methylbutanenitrile
CID 116946360
(5-chloro-2,4-dimethoxyphenyl) cyanate
CID 138585802
2-chloro-1-(4,5-dimethoxy-2-methylphenyl)propan-1-ol
CID 116863696
2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile
CID 116833483
1-(1-bromopropyl)-4,5-dimethoxy-2-methylbenzene
CID 61097408
3-[[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]methyl]benzonitrile
CID 119111294
1-(dimethoxymethyl)-4-methoxy-2,5-dimethylbenzene
CID 20549048
1-bromo-1-(4,5-dimethoxy-2-methylphenyl)-N,N-dimethylmethanamine
CID 116915074
1-methoxy-2-methyl-5-propan-2-yl-4-propan-2-yloxybenzene
CID 134182068
1-bromo-1-(4,5-dimethoxy-2-methylphenyl)-N-methylmethanamine
CID 116961940
2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-5-fluorobenzonitrile
CID 133328227

Frequently Asked Questions

What is the IUPAC name of [5-[1-(5-cyanato-4-methoxy-2-methylphenyl)ethyl]-2-methoxy-4-methylphenyl] cyanate?
The IUPAC name of [5-[1-(5-cyanato-4-methoxy-2-methylphenyl)ethyl]-2-methoxy-4-methylphenyl] cyanate (CID 138514493) is [5-[1-(5-cyanato-4-methoxy-2-methylphenyl)ethyl]-2-methoxy-4-methylphenyl] cyanate.
What is the SMILES notation for [5-[1-(5-cyanato-4-methoxy-2-methylphenyl)ethyl]-2-methoxy-4-methylphenyl] cyanate?
The canonical SMILES for [5-[1-(5-cyanato-4-methoxy-2-methylphenyl)ethyl]-2-methoxy-4-methylphenyl] cyanate is COc1cc(C)c(C(C)c2cc(OC#N)c(OC)cc2C)cc1OC#N.
What is the InChIKey of [5-[1-(5-cyanato-4-methoxy-2-methylphenyl)ethyl]-2-methoxy-4-methylphenyl] cyanate?
The InChIKey is FLUUFLNTKJGCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-12-6-17(23-4)19(25-10-21)8-15(12)14(3)16-9-20(26-11-22)18(24-5)7-13(16)2/h6-9,14H,1-5H3.
What are the key properties of [5-[1-(5-cyanato-4-methoxy-2-methylphenyl)ethyl]-2-methoxy-4-methylphenyl] cyanate?
[5-[1-(5-cyanato-4-methoxy-2-methylphenyl)ethyl]-2-methoxy-4-methylphenyl] cyanate has a molecular weight of 352.39 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(5-cyanato-4-methoxy-2-methylphenyl)ethyl]-2-methoxy-4-methylphenyl] cyanate is sourced from PubChem (CID 138514493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).